logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBLOCK-ZINC04776458

 MMsINC code: MMs00579063
Type: Neutral
Formula: C19H16BrN3O3
SMILES:   Brc1ccc(cc1)C1NC(=O)N(C2=C1C(=O)N(C2)c1ccccc1O)C
InChI:   InChI=1/C19H16BrN3O3/c1-22-14-10-23(13-4-2-3-5-15(13)24)18(25)16(14)17(21-19(22)26)11-6-8-12(20)9-7-11/h2-9,17,24H,10H2,1H3,(H,21,26)/t17-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=70.6232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.259 g/mol  logS: -4.76376  SlogP: 3.2472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160263  Sterimol/B1: 2.31832  Sterimol/B2: 3.00388  Sterimol/B3: 4.83821
  Sterimol/B4: 10.7484  Sterimol/L: 14.433 
 
 Surface and Volume Properties
  Accessible surface: 600.754  Positive charged surface: 320.366  Negative charged surface: 280.389  Volume: 339.75
  Hydrophobic surface: 473.512  Hydrophilic surface: 127.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.